ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate

C24H22N4O3S2 — CID 46305242

IUPACethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCSc3cc(-c4ccccc4)nc(C)n3)sc2c1
InChIInChI=1S/C24H22N4O3S2/c1-3-31-23(30)17-9-10-18-20(13-17)33-24(27-18)28-21(29)11-12-32-22-14-19(25-15(2)26-22)16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,28,29)
InChIKeyRFOITQCHEGLZKB-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.36
Rot. Bonds8

About ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 46305242) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID46305242
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Nameethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CCSc3cc(-c4ccccc4)nc(C)n3)sc2c1
InChIInChI=1S/C24H22N4O3S2/c1-3-31-23(30)17-9-10-18-20(13-17)33-24(27-18)28-21(29)11-12-32-22-14-19(25-15(2)26-22)16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,28,29)
InChIKeyRFOITQCHEGLZKB-UHFFFAOYSA-N
XLogP5.36
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305306
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305222
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 39774014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate (CID 46305242) is ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CCSc3cc(-c4ccccc4)nc(C)n3)sc2c1.
What is the InChIKey of ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RFOITQCHEGLZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-3-31-23(30)17-9-10-18-20(13-17)33-24(27-18)28-21(29)11-12-32-22-14-19(25-15(2)26-22)16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 46305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).